(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate

C25H42O7 — CID 87860301

IUPAC(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCOc1cc(OC(=O)O)c(O)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C25H42O7/c1-4-7-10-13-16-29-21-19-20(32-25(27)28)22(26)24(31-18-15-12-9-6-3)23(21)30-17-14-11-8-5-2/h19,26H,4-18H2,1-3H3,(H,27,28)
InChIKeyUQSBKAQAMMXBKP-UHFFFAOYSA-N
MW454.60 g/mol
LogP7.33
Rot. Bonds19

About (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate

(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate (PubChem CID 87860301) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
PubChem CID87860301
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCOc1cc(OC(=O)O)c(O)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C25H42O7/c1-4-7-10-13-16-29-21-19-20(32-25(27)28)22(26)24(31-18-15-12-9-6-3)23(21)30-17-14-11-8-5-2/h19,26H,4-18H2,1-3H3,(H,27,28)
InChIKeyUQSBKAQAMMXBKP-UHFFFAOYSA-N
XLogP7.33
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838
(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87859293
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate (CID 87860301) is (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate is CCCCCCOc1cc(OC(=O)O)c(O)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate?
The InChIKey is UQSBKAQAMMXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O7/c1-4-7-10-13-16-29-21-19-20(32-25(27)28)22(26)24(31-18-15-12-9-6-3)23(21)30-17-14-11-8-5-2/h19,26H,4-18H2,1-3H3,(H,27,28).
What are the key properties of (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate?
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate has a molecular weight of 454.60 g/mol, XLogP of 7.33, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87860301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).